Compound Detail
CHEMBL4638536
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Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cnc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL4638536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJGBSKXWCFJEDI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
624.1
MW (Da)
5.61
ALogP
9
HBA
3
HBD
150.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 6.93 | 6.93 | 118.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 118.5 | nM | 6.93 | Inhibition of human C-terminal Ig-Fc-tagged PD1 (Leu25 to Gln167 residues) expre... | 32667799 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 118.5 | nM | 6.93 | Inhibition of recombinant human C-terminal IG-tagged PD1 (25 to 167 residues) to... | 37226718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32667799 | 10.1021/acs.jmedchem.0c00574 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 37226718 | 10.1021/acs.jmedchem.2c01347 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine